5-(3-Methylphenyl)-1,3,4-oxadiazol-2-amine

Base Information

• Chemical Name: 5-(3-Methylphenyl)-1,3,4-oxadiazol-2-amine
• CAS No.: 109060-64-2
• Molecular Formula: C9H9N3O
• Molecular Weight: 175.19
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10397877
• Nikkaji Number: J3.351.289I
• Wikidata: Q82199515
• ChEMBL ID: CHEMBL2426235
• Mol file: 109060-64-2.mol

Synonyms:5-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;109060-64-2;5-(m-tolyl)-1,3,4-oxadiazol-2-amine;CHEMBL2426235;5-(3-methylphenyl)-1,3,4-oxadiazol-2-amine(SALTDATA: FREE);SCHEMBL17226733;DTXSID10397877;AOD100123;BDBM50440122;MFCD00469195;STK727258;AKOS000148676;AS-43476;EN300-239735;5-(3-Methylphenyl)-1,3,4-oxadiazole-2-amine;F2182-0005

Chemical Property of 5-(3-Methylphenyl)-1,3,4-oxadiazol-2-amine

Chemical Property:

• Vapor Pressure: 3.64E-05mmHg at 25°C
• Melting Point: 74-75 °C
• Boiling Point: 353.2°C at 760 mmHg
• PKA: -1.11±0.26(Predicted)
• Flash Point: 167.4°C
• PSA: 65.67000
• Density: 1.229g/cm³
• LogP: 1.55730
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 175.074561919
• Heavy Atom Count: 13
• Complexity: 176

Purity/Quality:

97% ^*data from raw suppliers

5-(m-Tolyl)-1,3,4-oxadiazol-2-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C2=NN=C(O2)N

Technology Process of 5-(3-Methylphenyl)-1,3,4-oxadiazol-2-amine

There total 6 articles about 5-(3-Methylphenyl)-1,3,4-oxadiazol-2-amine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%

3-methyl-benzaldehyde-semicarbazone (16678-30-1) → 2-amino-5-(3-methylphenyl)-1,3,4-oxadiazole (109060-64-2)

Guidance literature:

With lithium perchlorate; acetic acid; at 25 ℃; for 3h; Electrolysis;

DOI:10.4067/S0717-97072010000100030

Reference yield: 80.0%

bromocyane (506-68-3) + 3-methylbenzoyl hydrazine (13050-47-0) → 2-amino-5-(3-methylphenyl)-1,3,4-oxadiazole (109060-64-2)

Guidance literature:

In ethanol; at 20 ℃; Inert atmosphere;

DOI:10.1016/j.tetlet.2019.04.022

Reference yield: 20.0%

2-(3-methylbenzoyl)hydrazinecarbothioamide (881-73-2) → 2-amino-5-(3-methylphenyl)-1,3,4-oxadiazole (109060-64-2)

Guidance literature:

With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; potassium iodide; sodium hydroxide; In water; isopropyl alcohol; acetonitrile; at 0 - 4 ℃; for 1h;

DOI:10.1021/jm400830r

upstream raw materials:

3-methyl-benzaldehyde-semicarbazone

3-Methylbenzoyl chloride

2-(3-methylbenzoyl)hydrazinecarbothioamide

bromocyane

Downstream raw materials:

N,N-dimethyl-N'-(5-m-tolyl-[1,3,4]oxadiazol-2-yl)-formamidine

N'-{Imino-[N'-(3-methyl-benzoyl)-hydrazino]-methyl}-hydrazinecarbodithioic acid benzyl ester

N'-{Imino-[N'-(3-methyl-benzoyl)-hydrazino]-methyl}-hydrazinecarbodithioic acid methyl ester